2-[ethyl(propyl)amino]but-2-enal

C9H17NO — CID 123556118

IUPAC2-[ethyl(propyl)amino]but-2-enal
SMILESCC=C(C=O)N(CC)CCC
InChIInChI=1S/C9H17NO/c1-4-7-10(6-3)9(5-2)8-11/h5,8H,4,6-7H2,1-3H3
InChIKeyAZAGPTBAVQVAGY-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.82
Rot. Bonds5

About 2-[ethyl(propyl)amino]but-2-enal

2-[ethyl(propyl)amino]but-2-enal (PubChem CID 123556118) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 2-[ethyl(propyl)amino]but-2-enal.

Molecular Properties

Compound Name2-[ethyl(propyl)amino]but-2-enal
PubChem CID123556118
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name2-[ethyl(propyl)amino]but-2-enal
SMILESCC=C(C=O)N(CC)CCC
InChIInChI=1S/C9H17NO/c1-4-7-10(6-3)9(5-2)8-11/h5,8H,4,6-7H2,1-3H3
InChIKeyAZAGPTBAVQVAGY-UHFFFAOYSA-N
XLogP1.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-piperidin-1-ylbut-2-enal
CID 6504395
(E)-alpha-Ethylidenepiperidine-1-acetaldehyde
CID 103701
alpha-Piperidinocrotonaldehyde
CID 11126467
3-(Diethylamino)but-2-enal
CID 71371647
2-Diethylamino-2-butenal
CID 73308882
3-(Dibutylamino)-2-butenal
CID 86164692
(E)-2-(diethylamino)but-2-enal
CID 12773254
Dimethylaminononatetraenal
CID 129808273
2-Propenal, 2-(diethylamino)-3-(dimethylamino)-
CID 5367695
(E)-3-(diethylamino)but-2-enal
CID 12387493
2-(Diethylamino)prop-2-enal
CID 12773250
3-(Dipropylamino)but-2-enal
CID 54308364

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(propyl)amino]but-2-enal?
The IUPAC name of 2-[ethyl(propyl)amino]but-2-enal (CID 123556118) is 2-[ethyl(propyl)amino]but-2-enal.
What is the SMILES notation for 2-[ethyl(propyl)amino]but-2-enal?
The canonical SMILES for 2-[ethyl(propyl)amino]but-2-enal is CC=C(C=O)N(CC)CCC.
What is the InChIKey of 2-[ethyl(propyl)amino]but-2-enal?
The InChIKey is AZAGPTBAVQVAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-7-10(6-3)9(5-2)8-11/h5,8H,4,6-7H2,1-3H3.
What are the key properties of 2-[ethyl(propyl)amino]but-2-enal?
2-[ethyl(propyl)amino]but-2-enal has a molecular weight of 155.24 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(propyl)amino]but-2-enal is sourced from PubChem (CID 123556118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).